1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide

C29H50F2N2O4 — CID 143232959

IUPAC1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide
SMILESCC.CCC(C)/C=C/CCCC(OC)C(N)=O.CO.O=C1CCCCCN1CC1=CCC=C(F)C(F)=C1
InChIInChI=1S/C14H17F2NO.C12H23NO2.C2H6.CH4O/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18;1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;2*1-2/h5-6,9H,1-4,7-8,10H2;6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-2H3;2H,1H3/b;8-6+;;
InChIKeyCDXLWKZRGKJLBU-WGZVVDTGSA-N
MW528.73 g/mol
LogP6.32
Rot. Bonds10

About 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide

1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide (PubChem CID 143232959) has the molecular formula C29H50F2N2O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide.

Molecular Properties

Compound Name1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide
PubChem CID143232959
Molecular FormulaC29H50F2N2O4
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide
SMILESCC.CCC(C)/C=C/CCCC(OC)C(N)=O.CO.O=C1CCCCCN1CC1=CCC=C(F)C(F)=C1
InChIInChI=1S/C14H17F2NO.C12H23NO2.C2H6.CH4O/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18;1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;2*1-2/h5-6,9H,1-4,7-8,10H2;6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-2H3;2H,1H3/b;8-6+;;
InChIKeyCDXLWKZRGKJLBU-WGZVVDTGSA-N
XLogP6.32
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide?
The IUPAC name of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide (CID 143232959) is 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide.
What is the SMILES notation for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide?
The canonical SMILES for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide is CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CO.O=C1CCCCCN1CC1=CCC=C(F)C(F)=C1.
What is the InChIKey of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide?
The InChIKey is CDXLWKZRGKJLBU-WGZVVDTGSA-N. The full InChI is InChI=1S/C14H17F2NO.C12H23NO2.C2H6.CH4O/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18;1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;2*1-2/h5-6,9H,1-4,7-8,10H2;6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);1-2H3;2H,1H3/b;8-6+;;.
What are the key properties of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide?
1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide has a molecular weight of 528.73 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide is sourced from PubChem (CID 143232959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).